Generalised stacking fault energy of Ni-Al and Co -Al -W superalloys: Density-functional theory calculations

Generalised stacking fault energy surfaces (F-surfaces) are calculated for Co-Al-W-based and Ni-Al-based superalloys from first-principles calculations. A Special Quasi-random Structure is employed in the calculation of the ternary compound, Co3(A1,W). Phase field simulations are used to compare dislocation cores present in Co-based and Ni-based superalloys. The higher planar fault energies of the Co-based system lead to a more constricted dislocation which can have implications on both the bowing of dislocations as well as cross-slip. Additionally, planar fault energies of various L12 compounds are compared to explain observed segregation pathways in both types of superalloy. Both the planar fault energies and the segregation pathways are discussed within the context of strengthening mechanisms in superalloys.